Home > Compound List > Compound details
1207369-43-4 molecular structure
click picture or here to close

benzyl 2,4-dioxo-1H,2H,3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate

ChemBase ID: 53154
Molecular Formular: C16H17N3O4
Molecular Mass: 315.32388
Monoisotopic Mass: 315.12190604
SMILES and InChIs

SMILES:
C1Cc2c(CCN1C(=O)OCc1ccccc1)c(=O)[nH]c(=O)[nH]2
Canonical SMILES:
O=c1[nH]c2CCN(CCc2c(=O)[nH]1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C16H17N3O4/c20-14-12-6-8-19(9-7-13(12)17-15(21)18-14)16(22)23-10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,17,18,20,21)
InChIKey:
AWRLIPKSEFZOCO-UHFFFAOYSA-N

Cite this record

CBID:53154 http://www.chembase.cn/molecule-53154.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 2,4-dioxo-1H,2H,3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
IUPAC Traditional name
benzyl 2,4-dioxo-1H,3H,5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxylate
Synonyms
Benzyl 2,4-dioxo-3,4,5,6,8,9-hexahydro-1H-pyrimido[4,5-d]azepine-7(2H)-carboxylate
CAS Number
1207369-43-4
MDL Number
MFCD17011870
PubChem SID
162057917
PubChem CID
49758009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
057920 external link Add to cart Please log in.
Data Source Data ID
PubChem 49758009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.697577  H Acceptors
H Donor LogD (pH = 5.5) 0.56122696 
LogD (pH = 7.4) 0.55909586  Log P 0.5612542 
Molar Refractivity 83.0572 cm3 Polarizability 31.420507 Å3
Polar Surface Area 87.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle